ethyl (3R,4R,5S)-4-methyl-5-[[(2R,7Z,10Z,13Z,16Z,19Z,22Z)-2-methyl-4-oxopentacosa-7,10,13,16,19,22-hexaenoyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylate

C41H63NO5 — CID 160867801

IUPACethyl (3R,4R,5S)-4-methyl-5-[[(2R,7Z,10Z,13Z,16Z,19Z,22Z)-2-methyl-4-oxopentacosa-7,10,13,16,19,22-hexaenoyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)C[C@@H](C)C(=O)N[C@H]1CC(C(=O)OCC)=C[C@@H](OC(CC)CC)[C@@H]1C
InChIInChI=1S/C41H63NO5/c1-7-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-36(43)30-33(5)40(44)42-38-31-35(41(45)46-10-4)32-39(34(38)6)47-37(8-2)9-3/h11-12,14-15,17-18,20-21,23-24,26-27,32-34,37-39H,7-10,13,16,19,22,25,28-31H2,1-6H3,(H,42,44)/b12-11-,15-14-,18-17-,21-20-,24-23-,27-26-/t33-,34-,38+,39-/m1/s1
InChIKeySLIYYLAPAQUIBY-FOGJEWNCSA-N
MW649.96 g/mol
LogP9.65
Rot. Bonds24

About ethyl (3R,4R,5S)-4-methyl-5-[[(2R,7Z,10Z,13Z,16Z,19Z,22Z)-2-methyl-4-oxopentacosa-7,10,13,16,19,22-hexaenoyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylate

ethyl (3R,4R,5S)-4-methyl-5-[[(2R,7Z,10Z,13Z,16Z,19Z,22Z)-2-methyl-4-oxopentacosa-7,10,13,16,19,22-hexaenoyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylate (PubChem CID 160867801) has the molecular formula C41H63NO5 and a molecular weight of 649.96 g/mol. Its IUPAC name is ethyl (3R,4R,5S)-4-methyl-5-[[(2R,7Z,10Z,13Z,16Z,19Z,22Z)-2-methyl-4-oxopentacosa-7,10,13,16,19,22-hexaenoyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R,5S)-4-methyl-5-[[(2R,7Z,10Z,13Z,16Z,19Z,22Z)-2-methyl-4-oxopentacosa-7,10,13,16,19,22-hexaenoyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylate
PubChem CID160867801
Molecular FormulaC41H63NO5
Molecular Weight649.96 g/mol
Exact Mass649.47
IUPAC Nameethyl (3R,4R,5S)-4-methyl-5-[[(2R,7Z,10Z,13Z,16Z,19Z,22Z)-2-methyl-4-oxopentacosa-7,10,13,16,19,22-hexaenoyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)C[C@@H](C)C(=O)N[C@H]1CC(C(=O)OCC)=C[C@@H](OC(CC)CC)[C@@H]1C
InChIInChI=1S/C41H63NO5/c1-7-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-36(43)30-33(5)40(44)42-38-31-35(41(45)46-10-4)32-39(34(38)6)47-37(8-2)9-3/h11-12,14-15,17-18,20-21,23-24,26-27,32-34,37-39H,7-10,13,16,19,22,25,28-31H2,1-6H3,(H,42,44)/b12-11-,15-14-,18-17-,21-20-,24-23-,27-26-/t33-,34-,38+,39-/m1/s1
InChIKeySLIYYLAPAQUIBY-FOGJEWNCSA-N
XLogP9.65
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.96
LogP ≤ 59.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (3R,4R,5S)-4-methyl-5-[[(2R,7Z,10Z,13Z,16Z,19Z,22Z)-2-methyl-4-oxopentacosa-7,10,13,16,19,22-hexaenoyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R,5S)-4-methyl-5-[[(2R,7Z,10Z,13Z,16Z,19Z,22Z)-2-methyl-4-oxopentacosa-7,10,13,16,19,22-hexaenoyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylate?
The IUPAC name of ethyl (3R,4R,5S)-4-methyl-5-[[(2R,7Z,10Z,13Z,16Z,19Z,22Z)-2-methyl-4-oxopentacosa-7,10,13,16,19,22-hexaenoyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylate (CID 160867801) is ethyl (3R,4R,5S)-4-methyl-5-[[(2R,7Z,10Z,13Z,16Z,19Z,22Z)-2-methyl-4-oxopentacosa-7,10,13,16,19,22-hexaenoyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (3R,4R,5S)-4-methyl-5-[[(2R,7Z,10Z,13Z,16Z,19Z,22Z)-2-methyl-4-oxopentacosa-7,10,13,16,19,22-hexaenoyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylate?
The canonical SMILES for ethyl (3R,4R,5S)-4-methyl-5-[[(2R,7Z,10Z,13Z,16Z,19Z,22Z)-2-methyl-4-oxopentacosa-7,10,13,16,19,22-hexaenoyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)C[C@@H](C)C(=O)N[C@H]1CC(C(=O)OCC)=C[C@@H](OC(CC)CC)[C@@H]1C.
What is the InChIKey of ethyl (3R,4R,5S)-4-methyl-5-[[(2R,7Z,10Z,13Z,16Z,19Z,22Z)-2-methyl-4-oxopentacosa-7,10,13,16,19,22-hexaenoyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylate?
The InChIKey is SLIYYLAPAQUIBY-FOGJEWNCSA-N. The full InChI is InChI=1S/C41H63NO5/c1-7-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-36(43)30-33(5)40(44)42-38-31-35(41(45)46-10-4)32-39(34(38)6)47-37(8-2)9-3/h11-12,14-15,17-18,20-21,23-24,26-27,32-34,37-39H,7-10,13,16,19,22,25,28-31H2,1-6H3,(H,42,44)/b12-11-,15-14-,18-17-,21-20-,24-23-,27-26-/t33-,34-,38+,39-/m1/s1.
What are the key properties of ethyl (3R,4R,5S)-4-methyl-5-[[(2R,7Z,10Z,13Z,16Z,19Z,22Z)-2-methyl-4-oxopentacosa-7,10,13,16,19,22-hexaenoyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylate?
ethyl (3R,4R,5S)-4-methyl-5-[[(2R,7Z,10Z,13Z,16Z,19Z,22Z)-2-methyl-4-oxopentacosa-7,10,13,16,19,22-hexaenoyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylate has a molecular weight of 649.96 g/mol, XLogP of 9.65, 24 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R,5S)-4-methyl-5-[[(2R,7Z,10Z,13Z,16Z,19Z,22Z)-2-methyl-4-oxopentacosa-7,10,13,16,19,22-hexaenoyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylate is sourced from PubChem (CID 160867801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).